input word = C00013877

Metabolite InformationStructural formula
Name Quercetin 3-(6''-caffeoylsophoroside)
2-(3,4-Dihydroxyphenyl)-3-[[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-2-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl]oxy]-5,7-dihydroxy-4H-1-benzopyran-4-one
Formula C36H36O20
Mw 788.17999359
CAS RN 365544-18-9
C_ID C00013877 ,
InChIKey MNQXYDTZVQQBJH-FRDUKRLMNA-N
InChICode InChI=1S/C36H36O20/c37-11-22-26(45)29(48)31(50)35(53-22)56-34-30(49)27(46)23(12-51-24(44)6-2-13-1-4-16(39)18(41)7-13)54-36(34)55-33-28(47)25-20(43)9-15(38)10-21(25)52-32(33)14-3-5-17(40)19(42)8-14/h1-10,22-23,26-27,29-31,34-43,45-46,48-50H,11-12H2/b6-2+/t22-,23+,26+,27+,29-,30-,31+,34+,35-,36-/m0/s1
SMILES c1c(cc(c(c1)O)O)c1oc2c(c(=O)c1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)/C=C/c1cc(c(cc1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O)c(cc(c2)O)O
Start Substs in Alk. Biosynthesis (Prediction)
Organism
Kingdom Family Species Reference
PlantaeChenopodiaceaeBassia muricata Ref.
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